butyl 2-propylbenzoate

C14H20O2 — CID 20558593

IUPACbutyl 2-propylbenzoate
SMILESCCCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C14H20O2/c1-3-5-11-16-14(15)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeySGLDQAZIUGTVLW-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.60
Rot. Bonds6

About butyl 2-propylbenzoate

butyl 2-propylbenzoate (PubChem CID 20558593) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is butyl 2-propylbenzoate.

Molecular Properties

Compound Namebutyl 2-propylbenzoate
PubChem CID20558593
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namebutyl 2-propylbenzoate
SMILESCCCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C14H20O2/c1-3-5-11-16-14(15)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeySGLDQAZIUGTVLW-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2-propylbenzoate
CID 20558589
2-hexoxyethyl 2-propylbenzoate
CID 140608686
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
heptyl 2-[2-(methylamino)ethyl]benzoate
CID 104548525
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
butyl benzoate;2-butylbenzoic acid
CID 159034222
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of butyl 2-propylbenzoate?
The IUPAC name of butyl 2-propylbenzoate (CID 20558593) is butyl 2-propylbenzoate.
What is the SMILES notation for butyl 2-propylbenzoate?
The canonical SMILES for butyl 2-propylbenzoate is CCCCOC(=O)c1ccccc1CCC.
What is the InChIKey of butyl 2-propylbenzoate?
The InChIKey is SGLDQAZIUGTVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-11-16-14(15)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of butyl 2-propylbenzoate?
butyl 2-propylbenzoate has a molecular weight of 220.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-propylbenzoate is sourced from PubChem (CID 20558593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).